4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol

C13H17N3O4 — CID 165162318

IUPAC4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol
SMILESCOc1cc2nn(CCC(C)(C)O)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-13(2,17)4-5-15-8-9-6-11(16(18)19)12(20-3)7-10(9)14-15/h6-8,17H,4-5H2,1-3H3
InChIKeyTXEKJWXEMMPJHG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.11
Rot. Bonds5

About 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol

4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol (PubChem CID 165162318) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol
PubChem CID165162318
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol
SMILESCOc1cc2nn(CCC(C)(C)O)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-13(2,17)4-5-15-8-9-6-11(16(18)19)12(20-3)7-10(9)14-15/h6-8,17H,4-5H2,1-3H3
InChIKeyTXEKJWXEMMPJHG-UHFFFAOYSA-N
XLogP2.11
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
2-(3-hydroxy-3-methylbutyl)indazole-6-carboxylic acid
CID 150709122
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
CID 137377624
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol
CID 168854206
1-(2-methoxyethyl)-4-nitropyrazol-3-amine
CID 122604147
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 172805725
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
7-methoxy-6-nitroquinoline-3-carbonitrile
CID 57156619
4-(4-chloro-3-methylpyrazol-1-yl)-2-methylbutan-2-ol
CID 79360049
2-(5-methoxy-2-methyl-4-nitrophenyl)propan-2-amine
CID 122629328

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol (CID 165162318) is 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol is COc1cc2nn(CCC(C)(C)O)cc2cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol?
The InChIKey is TXEKJWXEMMPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,17)4-5-15-8-9-6-11(16(18)19)12(20-3)7-10(9)14-15/h6-8,17H,4-5H2,1-3H3.
What are the key properties of 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol?
4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol has a molecular weight of 279.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 165162318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).